methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate

C24H32O3 — CID 59138116

IUPACmethyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
SMILESCOC(=O)C(C)(C)CCCCCCOc1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C24H32O3/c1-19-13-15-20(16-14-19)21-11-7-8-12-22(21)27-18-10-6-5-9-17-24(2,3)23(25)26-4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3
InChIKeyCXTCDMCFOLSIEB-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.19
Rot. Bonds10

About methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate

methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate (PubChem CID 59138116) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
PubChem CID59138116
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Namemethyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
SMILESCOC(=O)C(C)(C)CCCCCCOc1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C24H32O3/c1-19-13-15-20(16-14-19)21-11-7-8-12-22(21)27-18-10-6-5-9-17-24(2,3)23(25)26-4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3
InChIKeyCXTCDMCFOLSIEB-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3-(2-phenylphenoxy)propanoate
CID 79620429
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate
CID 18987256
methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
CID 18987297
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514
4-(2-nonoxyphenyl)benzamide
CID 67822371
ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
CID 121269614
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 86746388
methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate
CID 10454319
1-octadecoxy-2-phenylbenzene
CID 70983974

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate?
The IUPAC name of methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate (CID 59138116) is methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate.
What is the SMILES notation for methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate?
The canonical SMILES for methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate is COC(=O)C(C)(C)CCCCCCOc1ccccc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate?
The InChIKey is CXTCDMCFOLSIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-19-13-15-20(16-14-19)21-11-7-8-12-22(21)27-18-10-6-5-9-17-24(2,3)23(25)26-4/h7-8,11-16H,5-6,9-10,17-18H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate?
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate has a molecular weight of 368.52 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate is sourced from PubChem (CID 59138116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).